/usr/include/liggghts/force.h is in libliggghts-dev 3.5.0+repack1-10.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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This is the
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╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝®
DEM simulation engine, released by
DCS Computing Gmbh, Linz, Austria
http://www.dcs-computing.com, office@dcs-computing.com
LIGGGHTS® is part of CFDEM®project:
http://www.liggghts.com | http://www.cfdem.com
Core developer and main author:
Christoph Kloss, christoph.kloss@dcs-computing.com
LIGGGHTS® is open-source, distributed under the terms of the GNU Public
License, version 2 or later. It is distributed in the hope that it will
be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
received a copy of the GNU General Public License along with LIGGGHTS®.
If not, see http://www.gnu.org/licenses . See also top-level README
and LICENSE files.
LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
the producer of the LIGGGHTS® software and the CFDEM®coupling software
See http://www.cfdem.com/terms-trademark-policy for details.
-------------------------------------------------------------------------
Contributing author and copyright for this file:
This file is from LAMMPS, but has been modified. Copyright for
modification:
Copyright 2012- DCS Computing GmbH, Linz
Copyright 2009-2012 JKU Linz
Copyright of original file:
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
------------------------------------------------------------------------- */
#ifndef LMP_FORCE_H
#define LMP_FORCE_H
#include "pointers.h"
#include "property_registry.h"
#include <map>
#include <string>
namespace LAMMPS_NS {
class Force : protected Pointers {
friend class Coarsegraining;
friend class StiffnessScaling;
public:
double boltz; // Boltzmann constant (eng/degree-K)
double hplanck; // Planck's constant (energy-time)
double mvv2e; // conversion of mv^2 to energy
double ftm2v; // conversion of ft/m to velocity
double mv2d; // conversion of mass/volume to density
double nktv2p; // conversion of NkT/V to pressure
double qqr2e; // conversion of q^2/r to energy
double qe2f; // conversion of qE to force
double vxmu2f; // conversion of vx dynamic-visc to force
double xxt2kmu; // conversion of xx/t to kinematic-visc
double dielectric; // dielectric constant
double qqrd2e; // q^2/r to energy w/ dielectric constant
double e_mass; // electron mass
double hhmrr2e; // conversion of (hbar)^2/(mr^2) to energy
double mvh2r; // conversion of mv/hbar to distance
// hbar = h/(2*pi)
double angstrom; // 1 angstrom in native units
double femtosecond; // 1 femtosecond in native units
double qelectron; // 1 electron charge abs() in native units
int newton,newton_pair,newton_bond; // Newton's 3rd law settings
class Pair *pair;
char *pair_style;
typedef Pair *(*PairCreator)(LAMMPS *);
std::map<std::string,PairCreator> *pair_map;
class Bond *bond;
char *bond_style;
class Angle *angle;
char *angle_style;
class Dihedral *dihedral;
char *dihedral_style;
class Improper *improper;
char *improper_style;
class KSpace *kspace;
char *kspace_style;
// index [0] is not used in these arrays
double special_lj[4]; // 1-2, 1-3, 1-4 prefactors for LJ
double special_coul[4]; // 1-2, 1-3, 1-4 prefactors for Coulombics
int special_angle; // 0 if defined angles are ignored
// 1 if only weight 1,3 atoms if in an angle
int special_dihedral; // 0 if defined dihedrals are ignored
// 1 if only weight 1,4 atoms if in a dihedral
int special_extra; // extra space for added bonds
Force(class LAMMPS *);
~Force();
void init();
void create_pair(const char *, const char *suffix = NULL);
void create_pair_from_restart(FILE* fp,const char *, const char *suffix = NULL);
class Pair *new_pair(const char *, const char *, int &);
class Pair *new_pair_from_restart(FILE* fp, const char *, const char *, int &);
class Pair *pair_match(const char *, int);
void create_bond(const char *, const char *suffix = NULL);
class Bond *new_bond(const char *, const char *, int &);
class Bond *bond_match(const char *);
void create_angle(const char *, const char *suffix = NULL);
class Angle *new_angle(const char *, const char *, int &);
void create_dihedral(const char *, const char *suffix = NULL);
class Dihedral *new_dihedral(const char *, const char *, int &);
void create_improper(const char *, const char *suffix = NULL);
class Improper *new_improper(const char *, const char *, int &);
void create_kspace(int, char **, const char *suffix = NULL);
class KSpace *new_kspace(int, char **, const char *, int &);
class KSpace *kspace_match(const char *, int);
void set_special(int, char **);
void bounds(char *, int, int &, int &, int nmin=1);
double numeric(const char *, int, char *);
int inumeric(const char *, int, char *);
bigint memory_usage();
inline double cg()
{ return coarsegraining; }
inline bool cg_active()
{ return (cg() > 1.); }
inline bool error_cg()
{ return error_coarsegraining; }
PropertyRegistry registry;
private:
template <typename T> static Pair *pair_creator(LAMMPS *);
double coarsegraining;
bool error_coarsegraining;
};
}
#endif
/* ERROR/WARNING messages:
E: Invalid pair style
The choice of pair style is unknown.
E: Invalid bond style
The choice of bond style is unknown.
E: Invalid angle style
The choice of angle style is unknown.
E: Invalid dihedral style
The choice of dihedral style is unknown.
E: Invalid improper style
The choice of improper style is unknown.
E: Invalid kspace style
The choice of kspace style is unknown.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Numeric index is out of bounds
A command with an argument that specifies an integer or range of
integers is using a value that is less than 1 or greater than the
maximum allowed limit.
U: Expected floating point parameter in input script or data file
The quantity being read is an integer on non-numeric value.
U: Expected integer parameter in input script or data file
The quantity being read is a floating point or non-numeric value.
*/
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